Molecule

ID:41113

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅ClN₂O₄
Molecular Mass
322.7436
Exact Mass
322.07203465
Charge
0
InChI
InChI=1S/C15H15ClN2O4/c16-10-7-5-9(6-8-10)13(19)17-18-14(20)11-3-1-2-4-12(11)15(21)22/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H,18,20)(H,21,22)
InChIKey
MOCKPTILJDRBET-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Cl)NNC(=O)C1CC=CCC1C(=O)O
Isomeric Smiles
C(=O)(C1C(C(=O)O)CC=CC1)NNC(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.83207
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.14155127
LogD (pH = 7.4)
-1.4368368
Log P
1.8128065
Molar Refractivity
81.3658
Polarizability
30.633034
Polar Surface Area
95.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation